4-(4-chlorophenyl)-4-hydroxyhexanoic acid

C12H15ClO3 — CID 66323409

IUPAC4-(4-chlorophenyl)-4-hydroxyhexanoic acid
SMILESCCC(O)(CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3/c1-2-12(16,8-7-11(14)15)9-3-5-10(13)6-4-9/h3-6,16H,2,7-8H2,1H3,(H,14,15)
InChIKeyBUDKJOUCUAWSFD-UHFFFAOYSA-N
MW242.70 g/mol
LogP2.80
Rot. Bonds5

About 4-(4-chlorophenyl)-4-hydroxyhexanoic acid

4-(4-chlorophenyl)-4-hydroxyhexanoic acid (PubChem CID 66323409) has the molecular formula C12H15ClO3 and a molecular weight of 242.70 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-hydroxyhexanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-hydroxyhexanoic acid
PubChem CID66323409
Molecular FormulaC12H15ClO3
Molecular Weight242.70 g/mol
Exact Mass242.07
IUPAC Name4-(4-chlorophenyl)-4-hydroxyhexanoic acid
SMILESCCC(O)(CCC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClO3/c1-2-12(16,8-7-11(14)15)9-3-5-10(13)6-4-9/h3-6,16H,2,7-8H2,1H3,(H,14,15)
InChIKeyBUDKJOUCUAWSFD-UHFFFAOYSA-N
XLogP2.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.70
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-1-sulfanylpentan-3-ol
CID 170075797
(3R)-3-(4-chlorophenyl)-3-hydroxypentanamide
CID 100919587
2-(4-chlorophenyl)-2-methylpentanedioic acid
CID 117050161
5-(4-chlorophenyl)-5-phenylhexanoic acid
CID 70553770
(2S)-1-(4-chlorophenyl)-2-phenylbutan-2-ol
CID 93325474
3-hydroxy-3-(4-methylphenyl)pentanoic acid
CID 62395934
ethyl 4-(4-ethylphenyl)-4-hydroxyhexanoate
CID 66323180
2-(4-chlorophenyl)pentan-2-ol
CID 23555553
1-amino-3-phenylpentan-3-ol
CID 79006155
1,3-dichloro-2-(4-chlorophenyl)propan-2-ol
CID 12784612
2-(4-chlorophenyl)-2-hydroxypropanoic acid
CID 10013044
3-(4-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoic acid
CID 62397630

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-hydroxyhexanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-4-hydroxyhexanoic acid (CID 66323409) is 4-(4-chlorophenyl)-4-hydroxyhexanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-4-hydroxyhexanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-4-hydroxyhexanoic acid is CCC(O)(CCC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-4-hydroxyhexanoic acid?
The InChIKey is BUDKJOUCUAWSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO3/c1-2-12(16,8-7-11(14)15)9-3-5-10(13)6-4-9/h3-6,16H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 4-(4-chlorophenyl)-4-hydroxyhexanoic acid?
4-(4-chlorophenyl)-4-hydroxyhexanoic acid has a molecular weight of 242.70 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-hydroxyhexanoic acid is sourced from PubChem (CID 66323409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).